2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one;hydrochloride

C13H21ClN2O3 — CID 120773128

IUPAC2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one;hydrochloride
SMILESCOc1coc(CN2CCC(C)(CN)C2)cc1=O.Cl
InChIInChI=1S/C13H20N2O3.ClH/c1-13(8-14)3-4-15(9-13)6-10-5-11(16)12(17-2)7-18-10;/h5,7H,3-4,6,8-9,14H2,1-2H3;1H
InChIKeyTUWVACLFFNVLIJ-UHFFFAOYSA-N
MW288.77 g/mol
LogP1.24
Rot. Bonds4

About 2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one;hydrochloride

2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one;hydrochloride (PubChem CID 120773128) has the molecular formula C13H21ClN2O3 and a molecular weight of 288.77 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one;hydrochloride.

Molecular Properties

Compound Name2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one;hydrochloride
PubChem CID120773128
Molecular FormulaC13H21ClN2O3
Molecular Weight288.77 g/mol
Exact Mass288.12
IUPAC Name2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one;hydrochloride
SMILESCOc1coc(CN2CCC(C)(CN)C2)cc1=O.Cl
InChIInChI=1S/C13H20N2O3.ClH/c1-13(8-14)3-4-15(9-13)6-10-5-11(16)12(17-2)7-18-10;/h5,7H,3-4,6,8-9,14H2,1-2H3;1H
InChIKeyTUWVACLFFNVLIJ-UHFFFAOYSA-N
XLogP1.24
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one;hydrochloride?
The IUPAC name of 2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one;hydrochloride (CID 120773128) is 2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one;hydrochloride.
What is the SMILES notation for 2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one;hydrochloride?
The canonical SMILES for 2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one;hydrochloride is COc1coc(CN2CCC(C)(CN)C2)cc1=O.Cl.
What is the InChIKey of 2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one;hydrochloride?
The InChIKey is TUWVACLFFNVLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3.ClH/c1-13(8-14)3-4-15(9-13)6-10-5-11(16)12(17-2)7-18-10;/h5,7H,3-4,6,8-9,14H2,1-2H3;1H.
What are the key properties of 2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one;hydrochloride?
2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one;hydrochloride has a molecular weight of 288.77 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-5-methoxypyran-4-one;hydrochloride is sourced from PubChem (CID 120773128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).